New materials for hydrogen storage
Project 1: Fundamental Theoretical Study of Hydrogen Interactions with Novel Nanostructures (ARC Discovery Project) 2005-2007
Project 2: Investigation of Light Metal Nanoclusters as Potential Hydrogen Storage Material (National Hydrogen Materials Alliance, CSIRO Energy Transformed Flagship) 2006-2009
Team
RMIT University, Melbourne
- Professor Irene Yarovsky - Team Leader
- Dr David J. Henry - Research Fellow
- Dr Akin Budi - Postdoctoral Fellow
- Mr Adrian Varano - PhD Student
- Professor Ian Snook - Applied Physics
Department of Microengineering, Kyoto University
- Prof. Akitomo Tachibana
- Mr Paweł Szarek - PhD Student
Nanochemistry Research Institute, Curtin University of Technology
Industry partner, Accelrys Inc.
- Dr Alex Goldberg
Summary
This research uses theoretical techniques to investigate the interaction of hydrogen with light metal nanostructures and assemblies to identify materials suitable for high capacity hydrogen storage. Using computational techniques, we calculate the structures and stabilities of novel light metal clusters and assemblies. We also theoretically simulate the physical and chemical interaction of hydrogen with these novel assemblies, identifying transition states can calculating reaction energetics.
Current Projects
Fundamental Theoretical Study of Hydrogen Interactions with Novel Nanostructures - A Density Functional Theory study
This work investigates the interaction of hydrogen with doped aluminium clusters from first principles. Transition states, reaction barriers, and reaction energies will be determined for clusters of different sizes. Calculations will be performed using density functional theory procedures (Google scholar - key journals).
Investigation of Light Metal Nanoclusters as Potential Hydrogen Storage - An Embedded Atom Method study
The interaction between atoms is described by potential functions. In computational modelling, the accuracy and relevance of the simulations depends on the quality of these potentials. This project aims to develop a hybrid potential, which combines the classical-based Embedded Atom Method (Google scholar - key articles) and quantum mechanical-based ReaxFF (Google scholar - key articles) in order to predict the structural stability and hydrogen binding reaction and propensities on Al based nanoclusters, both in pure and doped states.
Publications
Refereed journal papers
Role of Hydrogen in Dimerizaton of Aluminium Clusters – A Theoretical Study, A. Varano, D.J. Henry and I. Yarovsky, J. Phys.Chem. C, 115 (2011) 7734-7743
Structure, Bonding and Reactivity in Aluminium Nanoclusters: Insights from Regional DFT, D. Henry, P. Szareka, K. Hirai, K. Ichikawa, A. Tachibana and I. Yarovsky, J Phys Chem C 115 (2011) 1714-1723
A DFT Study of H Adsorption on Magnesium-Doped Aluminium Clusters, A. Varano, D. J. Henry and I. Yarovsky, J. Phys.Chem. A, 114 (2010) 3602-3608
First Principles Investigation of H Addition and Abstraction Reactions on Doped Aluminium Clusters, D.J. Henry, A.Varano, I. Yarovsky, J. Phys. Chem. A, 113 (2009) 5832-5837
Dissociative adsorption of Hydrogen molecule on Aluminium clusters: effect of charge and doping, D. J. Henry and I. Yarovsky, J. Phys. Chem. A, 113 (2009) 2565-2571
Comparison of EAM potentials for small Al cluster simulations, A. Budi, D. Henry, J. D. Gale and I. Yarovsky, J. Phys.: Condens. Matter 21 (2009) 144206.
Performance of numerical Basis Set DFT for Aluminium clusters, D. Henry, A. Varano, and I. Yarovsky, J. Phys. Chem. A, 112 (2008) 9835-9844
Density Functional Theory Study of Hydrogen Adsorption on Al12 cages, A. Goldberg, I. Yarovsky, Phys. Rev. B, 75 (2007) 195403-195413
DFT study of hydrogen adsorption on Al13 cluster, I. Yarovsky, A. Goldberg, Molecular Simulation, 2005, 31, 475-482.
Refereed conference proceedings
Regional DFT - Electronic Stress Tensor Study of Aluminium Nanostructures for Hydrogen Storage, Paweł Szareka, Kosuke Hiraia, Kazuhide Ichikawaa, David Henry, Irene Yarovsky and Akitomo Tachibana, AIP Conf. Proc. 1102, 2009, 299-305.
Conference presentations
Dissociative Adsorption of Hydrogen Molecule with Magnesium-doped Aluminium Nanoclusters , Adrian Varano, David J. Henry, Irene Yarovsky, ICONN 2010, Sydney, Australia, 22-26 February 2010
Light metal nanomaterials for hydrogen storage, I. Yarovsky, Australian Molecular Modelling Conference, Gold Coast, 26-29 July 2009
Aluminium nanostructures for hydrogen storage: a theoretical study, D. Henry, A. Varano and I. Yarovsky, Thermec 2009 International Conference on Processing and Manufacturing of Advanced Materials, Berlin, Germany, 25-29 August 2009
To Bind or Not to Bind: Novel Interactions of Hydrogen with Aluminium Nanoclusters Adrian Varano, David J. Henry, Irene Yarovsky, MM2009, Gold Coast, Australia, July 2009
A DFT Study of H2 Interactions with Light Metal Clusters, D. J. Henry, A. Varano and I. Yarovsky, WATOC, Sydney, Australia, September 2008
Melting of small Al clusters, A.Budi, D. J. Henry, J. D. Gale, I. Yarovsky, WATOC, Sydney, Australia, September 2008
Hydrogen Interactions with Doped Al Clusters, D. J. Henry, A. Varano and I. Yarovsky, World Hydrogen Economy Congress (WHEC), Brisbane, June 2008
Development of computational methods for studying hydrogen interactions with light metal nanostructures, A.Budi, D. J. Henry, J. D. Gale, I. Yarovsky, World Hydrogen Economy Congress (WHEC), Brisbane, June 2008
Theoretical Studies of Hydrogen Interactions with Light Metal Nanostructures, I. Yarovsky, D. Henry, A. Goldberg, A. Varano, 2008 MRS Spring Meeting, San Franscisco, USA, 24-28 March 2008
New Materials for Hydrogen Storage: Al Nanostructures, I. Yarovsky, D. Henry, A. Goldberg, A. Varano, International Conference On Nanoscience and Nanotechnology (ICONN2008), Melbourne, Australia, 25-29 Feb 2007
Aluminium Clusters for Hydrogen Storage, D. J. Henry, A. Varano and I. Yarovsky, 11th Australian Molecular Modelling Conference (MM2007), Melbourne, Australia, November 27-30, 2007
QM study of Al13 Hm clusters: what is the maximum m?, A. Goldberg and I. Yarovsky, FOMMS 2006, 3rd International Conference of the Foundation of Molecular Modelling and Simulation, Washington, USA, July 2006
A DFT study of 1-D Aluminium nanostructures for hydrogen storage, A. Goldberg, and I. Yarovsky, Fall MRS symposium II: Modelling of One- and Two dimensional nanomaterials, Boston, USA, November 2004
Aluminium Clusters for Hydrogen Storage: a DFT study, I. Yarovsky, A. Goldberg, Pacific Rim Conference in Nano Science, Broome, Australia, September 2004.